[(pentafluorophenyl)carbamothioyl]sulfanide; triethylazanium

• ChemBase ID: 95774
• Molecular Formular: C13H17F5N2S2
• Molecular Mass: 360.409496
• Monoisotopic Mass: 360.07533165
• SMILES: Fc1c(c(c(c(c1F)F)NC(=S)[S-])F)F.[NH+](CC)(CC)CC
• Canonical SMILES: [S-]C(=S)Nc1c(F)c(F)c(c(c1F)F)F.CC[NH+](CC)CC
• InChI: InChI=1S/C7H2F5NS2.C6H15N/c8-1-2(9)4(11)6(13-7(14)15)5(12)3(1)10;1-4-7(5-2)6-3/h(H2,13,14,15);4-6H2,1-3H3
• InChIKey: VBROJRSQPNBNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pentafluorophenyl)carbamothioyl]sulfanide; triethylazanium
• IUPAC Traditional name: (pentafluorophenylcarbamothioyl)sulfanide; TEAH
• Synonyms: N,N-Diethylethan-1-aminium N-(2,3,4,5,6-pentafluorophenyl)carbamodithioate

Database IDs

• MDL Number: MFCD09998113
• PubChem SID: 162082423
• PubChem CID: 2780367

CALCULATED PROPERTIES

• Acid pKa: 1.3007399
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6586123
• LogD (pH = 7.4): 2.6577542
• Log P: 3.801247
• Molar Refractivity: 54.0044 cm^3
• Polarizability: 18.938242 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true